A1I0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | O14 | sing | 1.43Å | 1.44Å | |
| O19 | C18 | doub | 1.21Å | 1.23Å | |
| O14 | C13 | sing | 1.36Å | 1.37Å | |
| C44 | C45 | doub | 1.38Å | 1.38Å | Aromatic |
| C44 | C34 | sing | 1.39Å | 1.38Å | Aromatic |
| O55 | C54 | sing | 1.43Å | 1.41Å | |
| O35 | C34 | sing | 1.36Å | 1.37Å | |
| O35 | C36 | sing | 1.43Å | 1.43Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C18 | N20 | sing | 1.35Å | 1.35Å | |
| C45 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | C33 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C51 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C51 | C52 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | N30 | sing | 1.40Å | 1.42Å | |
| C31 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.37Å | |
| O11 | C12 | sing | 1.43Å | 1.43Å | |
| C36 | C37 | sing | 1.53Å | 1.50Å | |
| N20 | C21 | sing | 1.40Å | 1.41Å | |
| N30 | C28 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C50 | doub | 1.39Å | 1.39Å | Aromatic |
| C54 | N53 | sing | 1.49Å | 1.44Å | |
| C54 | C1 | sing | 1.60Å | 1.51Å | |
| C26 | C27 | doub | 1.37Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.44Å | Aromatic |
| C52 | N53 | sing | 1.37Å | 1.40Å | |
| C52 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C37 | N38 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C1 | N5 | sing | 1.49Å | 1.47Å | |
| C28 | O29 | doub | 1.22Å | 1.22Å | |
| C28 | C27 | sing | 1.47Å | 1.48Å | |
| C24 | C25 | sing | 1.48Å | 1.48Å | |
| C24 | C49 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| C27 | N46 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C48 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C6 | sing | 1.50Å | 1.49Å | |
| C50 | C49 | sing | 1.38Å | 1.38Å | Aromatic |
| C43 | N38 | sing | 1.47Å | 1.47Å | |
| C43 | C42 | sing | 1.53Å | 1.50Å | |
| N38 | C39 | sing | 1.47Å | 1.46Å | |
| N5 | C6 | sing | 1.36Å | 1.35Å | |
| N5 | C4 | sing | 1.46Å | 1.47Å | |
| N46 | C48 | sing | 1.35Å | 1.35Å | Aromatic |
| N46 | C47 | sing | 1.46Å | 1.46Å | |
| C6 | O7 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C39 | C40 | sing | 1.53Å | 1.51Å | |
| C42 | O41 | sing | 1.43Å | 1.43Å | |
| O41 | C40 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| N20 | H16 | sing | 0.97Å | 1.00Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| C36 | H20 | sing | 1.09Å | 1.10Å | |
| C36 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| N30 | H26 | sing | 0.97Å | 1.00Å | |
| C37 | H27 | sing | 1.09Å | 1.10Å | |
| C37 | H28 | sing | 1.09Å | 1.10Å | |
| C39 | H30 | sing | 1.09Å | 1.10Å | |
| C39 | H31 | sing | 1.09Å | 1.10Å | |
| C40 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.09Å | 1.10Å | |
| C42 | H34 | sing | 1.09Å | 1.10Å | |
| C42 | H35 | sing | 1.09Å | 1.10Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| C43 | H37 | sing | 1.09Å | 1.10Å | |
| C44 | H38 | sing | 1.08Å | 1.08Å | |
| C45 | H39 | sing | 1.08Å | 1.08Å | |
| C47 | H40 | sing | 1.09Å | 1.10Å | |
| C47 | H41 | sing | 1.09Å | 1.10Å | |
| C47 | H42 | sing | 1.09Å | 1.10Å | |
| C48 | H43 | sing | 1.08Å | 1.08Å | |
| C49 | H44 | sing | 1.08Å | 1.08Å | |
| C50 | H45 | sing | 1.08Å | 1.08Å | |
| C51 | H46 | sing | 1.08Å | 1.08Å | |
| N53 | H47 | sing | 0.97Å | 1.00Å | |
| C54 | H48 | sing | 1.09Å | 1.10Å | |
| O55 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 111.7° | 109.5° |
| C16 | C15 | O14 | 107.7° | 109.5° |
| C16 | C15 | H12 | 109.9° | 109.5° |
| C16 | C15 | H13 | 110.0° | 109.4° |
| C15 | C16 | H22 | 108.9° | 109.5° |
| C15 | C16 | H23 | 108.9° | 109.5° |
| C16 | C17 | C18 | 113.9° | 109.5° |
| C16 | C17 | H14 | 108.4° | 109.4° |
| C16 | C17 | H15 | 108.4° | 109.5° |
| C17 | C16 | H22 | 108.9° | 109.4° |
| C17 | C16 | H23 | 108.9° | 109.5° |
| C15 | O14 | C13 | 119.8° | 117.0° |
| O14 | C15 | H12 | 109.9° | 109.5° |
| O14 | C15 | H13 | 109.9° | 109.5° |
| O19 | C18 | C17 | 122.0° | 120.0° |
| O19 | C18 | N20 | 124.2° | 120.0° |
| O14 | C13 | C51 | 124.7° | 119.4° |
| O14 | C13 | C10 | 115.6° | 119.4° |
| C45 | C44 | C34 | 119.9° | 120.0° |
| C44 | C45 | C31 | 120.4° | 120.0° |
| C45 | C44 | H38 | 120.0° | 120.0° |
| C44 | C45 | H39 | 119.8° | 120.0° |
| C44 | C34 | O35 | 111.2° | 120.0° |
| C44 | C34 | C33 | 120.1° | 120.0° |
| C34 | C44 | H38 | 120.0° | 120.0° |
| O55 | C54 | N53 | 111.8° | 111.2° |
| O55 | C54 | C1 | 106.5° | 111.1° |
| O55 | C54 | H48 | 109.0° | 111.0° |
| C54 | O55 | H49 | 109.5° | 114.0° |
| C34 | O35 | C36 | 118.0° | 117.0° |
| O35 | C34 | C33 | 128.5° | 120.0° |
| O35 | C36 | C37 | 109.5° | 109.5° |
| O35 | C36 | H20 | 109.5° | 109.5° |
| O35 | C36 | H21 | 109.5° | 109.5° |
| C17 | C18 | N20 | 113.8° | 120.0° |
| C18 | C17 | H14 | 108.3° | 109.5° |
| C18 | C17 | H15 | 108.4° | 109.5° |
| C18 | N20 | C21 | 129.1° | 120.0° |
| C18 | N20 | H16 | 115.5° | 120.0° |
| C45 | C31 | N30 | 116.8° | 120.0° |
| C45 | C31 | C32 | 119.3° | 120.0° |
| C31 | C45 | H39 | 119.8° | 120.1° |
| C34 | C33 | C32 | 119.9° | 120.0° |
| C34 | C33 | H19 | 120.0° | 120.0° |
| C51 | C13 | C10 | 119.7° | 121.3° |
| C13 | C51 | C52 | 121.1° | 119.1° |
| C13 | C51 | H46 | 119.4° | 120.4° |
| C13 | C10 | O11 | 115.2° | 120.1° |
| C13 | C10 | C9 | 119.7° | 119.8° |
| C51 | C52 | N53 | 118.3° | 121.7° |
| C51 | C52 | C8 | 119.1° | 118.7° |
| C52 | C51 | H46 | 119.5° | 120.4° |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C22 | C23 | C24 | 120.8° | 120.0° |
| C23 | C22 | H17 | 119.9° | 120.0° |
| C22 | C23 | H24 | 119.6° | 120.0° |
| C22 | C21 | N20 | 125.4° | 119.9° |
| C22 | C21 | C50 | 119.3° | 120.1° |
| C21 | C22 | H17 | 119.9° | 120.0° |
| C23 | C24 | C25 | 121.1° | 120.1° |
| C23 | C24 | C49 | 118.5° | 119.9° |
| C24 | C23 | H24 | 119.6° | 120.0° |
| N30 | C31 | C32 | 123.9° | 120.0° |
| C31 | N30 | C28 | 129.1° | 120.0° |
| C31 | N30 | H26 | 115.5° | 120.0° |
| C31 | C32 | C33 | 120.3° | 120.0° |
| C31 | C32 | H18 | 119.8° | 120.0° |
| C33 | C32 | H18 | 119.8° | 120.0° |
| C32 | C33 | H19 | 120.1° | 120.0° |
| C10 | O11 | C12 | 117.9° | 117.0° |
| O11 | C10 | C9 | 125.1° | 120.1° |
| O11 | C12 | H9 | 109.5° | 109.5° |
| O11 | C12 | H10 | 109.4° | 109.5° |
| O11 | C12 | H11 | 109.5° | 109.4° |
| C36 | C37 | N38 | 111.3° | 109.5° |
| C37 | C36 | H20 | 109.5° | 109.5° |
| C37 | C36 | H21 | 109.5° | 109.4° |
| C36 | C37 | H27 | 109.0° | 109.5° |
| C36 | C37 | H28 | 109.0° | 109.5° |
| N20 | C21 | C50 | 115.3° | 119.9° |
| C21 | N20 | H16 | 115.5° | 120.0° |
| N30 | C28 | O29 | 124.8° | 120.0° |
| N30 | C28 | C27 | 114.0° | 120.0° |
| C28 | N30 | H26 | 115.4° | 120.0° |
| C10 | C9 | C8 | 120.7° | 118.0° |
| C10 | C9 | H8 | 119.6° | 121.0° |
| C21 | C50 | C49 | 120.4° | 120.1° |
| C21 | C50 | H45 | 119.8° | 120.0° |
| N53 | C54 | C1 | 113.1° | 100.9° |
| C54 | N53 | C52 | 128.2° | 121.4° |
| C54 | N53 | H47 | 104.6° | 119.3° |
| N53 | C54 | H48 | 108.6° | 111.2° |
| C54 | C1 | C2 | 113.4° | 103.5° |
| C54 | C1 | N5 | 111.6° | 106.2° |
| C54 | C1 | H1 | 109.6° | 114.1° |
| C1 | C54 | H48 | 107.8° | 111.1° |
| C27 | C26 | C25 | 106.7° | 107.0° |
| C26 | C27 | C28 | 129.5° | 126.0° |
| C26 | C27 | N46 | 108.0° | 108.0° |
| C27 | C26 | H25 | 126.7° | 126.5° |
| C26 | C25 | C24 | 126.8° | 126.2° |
| C26 | C25 | C48 | 106.1° | 107.5° |
| C25 | C26 | H25 | 126.6° | 126.5° |
| N53 | C52 | C8 | 122.5° | 119.6° |
| C52 | N53 | H47 | 104.6° | 119.3° |
| C52 | C8 | C9 | 119.7° | 123.0° |
| C52 | C8 | C6 | 123.4° | 114.1° |
| C37 | N38 | C43 | 111.7° | 111.0° |
| C37 | N38 | C39 | 112.4° | 111.0° |
| N38 | C37 | H27 | 109.0° | 109.5° |
| N38 | C37 | H28 | 109.0° | 109.5° |
| C2 | C1 | N5 | 102.6° | 105.6° |
| C1 | C2 | C3 | 103.2° | 104.4° |
| C2 | C1 | H1 | 109.2° | 113.4° |
| C1 | C2 | H2 | 111.0° | 110.5° |
| C1 | C2 | H3 | 111.0° | 110.5° |
| C1 | N5 | C6 | 126.7° | 120.7° |
| C1 | N5 | C4 | 111.6° | 109.1° |
| N5 | C1 | H1 | 110.1° | 113.2° |
| O29 | C28 | C27 | 121.2° | 120.0° |
| C28 | C27 | N46 | 122.5° | 126.0° |
| C25 | C24 | C49 | 120.5° | 120.0° |
| C24 | C25 | C48 | 127.0° | 126.2° |
| C24 | C49 | C50 | 120.9° | 119.9° |
| C24 | C49 | H44 | 119.6° | 120.0° |
| C2 | C3 | C4 | 104.0° | 101.8° |
| C3 | C2 | H2 | 111.0° | 110.4° |
| C3 | C2 | H3 | 111.0° | 110.4° |
| C2 | C3 | H4 | 110.8° | 110.9° |
| C2 | C3 | H5 | 110.8° | 111.0° |
| C27 | N46 | C48 | 108.8° | 109.0° |
| C27 | N46 | C47 | 127.5° | 125.6° |
| C25 | C48 | N46 | 110.4° | 108.5° |
| C25 | C48 | H43 | 124.8° | 125.7° |
| C9 | C8 | C6 | 116.5° | 123.0° |
| C8 | C9 | H8 | 119.6° | 120.9° |
| C8 | C6 | N5 | 118.0° | 116.0° |
| C8 | C6 | O7 | 119.8° | 122.0° |
| C50 | C49 | H44 | 119.6° | 120.1° |
| C49 | C50 | H45 | 119.8° | 119.9° |
| N38 | C43 | C42 | 109.7° | 109.3° |
| C43 | N38 | C39 | 109.0° | 110.7° |
| N38 | C43 | H36 | 109.4° | 109.5° |
| N38 | C43 | H37 | 109.4° | 109.5° |
| C43 | C42 | O41 | 111.6° | 109.3° |
| C43 | C42 | H34 | 108.9° | 109.5° |
| C43 | C42 | H35 | 108.9° | 109.5° |
| C42 | C43 | H36 | 109.4° | 109.5° |
| C42 | C43 | H37 | 109.4° | 109.6° |
| N38 | C39 | C40 | 109.9° | 109.2° |
| N38 | C39 | H30 | 109.4° | 109.5° |
| N38 | C39 | H31 | 109.4° | 109.5° |
| C6 | N5 | C4 | 121.8° | 130.1° |
| N5 | C6 | O7 | 122.1° | 122.0° |
| N5 | C4 | C3 | 103.7° | 103.2° |
| N5 | C4 | H6 | 110.9° | 110.7° |
| N5 | C4 | H7 | 110.9° | 110.9° |
| C48 | N46 | C47 | 123.5° | 125.5° |
| N46 | C48 | H43 | 124.8° | 125.7° |
| N46 | C47 | H40 | 109.5° | 109.5° |
| N46 | C47 | H41 | 109.5° | 109.5° |
| N46 | C47 | H42 | 109.5° | 109.5° |
| C4 | C3 | H4 | 110.8° | 110.9° |
| C4 | C3 | H5 | 110.8° | 111.0° |
| C3 | C4 | H6 | 110.9° | 110.6° |
| C3 | C4 | H7 | 110.9° | 110.6° |
| C39 | C40 | O41 | 111.7° | 109.2° |
| C40 | C39 | H30 | 109.4° | 109.5° |
| C40 | C39 | H31 | 109.4° | 109.6° |
| C39 | C40 | H32 | 108.9° | 109.5° |
| C39 | C40 | H33 | 108.9° | 109.5° |
| C42 | O41 | C40 | 110.2° | 113.7° |
| O41 | C42 | H34 | 108.9° | 109.5° |
| O41 | C42 | H35 | 108.9° | 109.5° |
| O41 | C40 | H32 | 108.9° | 109.5° |
| O41 | C40 | H33 | 108.9° | 109.6° |
| H2 | C2 | H3 | 109.5° | 110.5° |
| H4 | C3 | H5 | 109.5° | 110.9° |
| H6 | C4 | H7 | 109.5° | 110.6° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.4° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.4° |
| H20 | C36 | H21 | 109.5° | 109.4° |
| H22 | C16 | H23 | 109.5° | 109.4° |
| H27 | C37 | H28 | 109.5° | 109.4° |
| H30 | C39 | H31 | 109.5° | 109.5° |
| H32 | C40 | H33 | 109.5° | 109.5° |
| H34 | C42 | H35 | 109.5° | 109.5° |
| H36 | C43 | H37 | 109.5° | 109.5° |
| H40 | C47 | H41 | 109.5° | 109.5° |
| H40 | C47 | H42 | 109.5° | 109.5° |
| H41 | C47 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H22 | 120.3° | 120.0° |
| C15 | C16 | C17 | H23 | 120.3° | 120.1° |
| C16 | C15 | O14 | H12 | 119.7° | 120.0° |
| C16 | C15 | O14 | H13 | 119.7° | 119.9° |
| C16 | C15 | O14 | C13 | 149.9° | 180.0° |
| C15 | C16 | C17 | C18 | 153.1° | 180.0° |
| C16 | C15 | H12 | H13 | 120.9° | 120.0° |
| C15 | C16 | C17 | H14 | 32.5° | 60.0° |
| C15 | C16 | C17 | H15 | 86.2° | 59.9° |
| C15 | C16 | H22 | H23 | 119.0° | 120.0° |
| C17 | C16 | C15 | O14 | 68.5° | 179.9° |
| C16 | C17 | C18 | O19 | 36.8° | 0.0° |
| C16 | C17 | C18 | H14 | 120.7° | 120.0° |
| C16 | C17 | C18 | H15 | 120.6° | 120.1° |
| C16 | C17 | C18 | N20 | 143.3° | 180.0° |
| C17 | C16 | C15 | H12 | 51.2° | 60.0° |
| C17 | C16 | C15 | H13 | 171.8° | 60.0° |
| C16 | C17 | H14 | H15 | 118.0° | 120.0° |
| C17 | C16 | H22 | H23 | 119.0° | 120.0° |
| C15 | O14 | C13 | C51 | 1.5° | 0.1° |
| C15 | O14 | C13 | C10 | 177.0° | 179.9° |
| O14 | C15 | H12 | H13 | 120.8° | 120.0° |
| O14 | C15 | C16 | H22 | 51.8° | 59.9° |
| O14 | C15 | C16 | H23 | 171.1° | 60.0° |
| O19 | C18 | C17 | N20 | 179.9° | 180.0° |
| O19 | C18 | N20 | C21 | 2.8° | 3.8° |
| O19 | C18 | C17 | H14 | 83.8° | 120.0° |
| O19 | C18 | C17 | H15 | 157.5° | 120.0° |
| O19 | C18 | N20 | H16 | 177.2° | 176.2° |
| O14 | C13 | C51 | C10 | 178.4° | 180.0° |
| O14 | C13 | C51 | C52 | 178.1° | 179.7° |
| O14 | C13 | C10 | O11 | 1.9° | 1.8° |
| O14 | C13 | C10 | C9 | 178.5° | 178.2° |
| C13 | O14 | C15 | H12 | 30.2° | 60.0° |
| C13 | O14 | C15 | H13 | 90.3° | 60.1° |
| O14 | C13 | C51 | H46 | 1.9° | 0.3° |
| C45 | C44 | C34 | H38 | 180.0° | 179.4° |
| C45 | C44 | C34 | O35 | 176.1° | 179.7° |
| C44 | C45 | C31 | H39 | 180.0° | 179.5° |
| C45 | C44 | C34 | C33 | 0.1° | 0.3° |
| C44 | C45 | C31 | N30 | 177.6° | 179.7° |
| C44 | C45 | C31 | C32 | 0.0° | 0.5° |
| C44 | C34 | O35 | C33 | 175.8° | 179.9° |
| C44 | C34 | O35 | C36 | 102.2° | 0.0° |
| C34 | C44 | C45 | C31 | 0.1° | 0.5° |
| C44 | C34 | C33 | C32 | 0.1° | 0.1° |
| C44 | C34 | C33 | H19 | 179.9° | 179.9° |
| C34 | C44 | C45 | H39 | 180.0° | 180.0° |
| O55 | C54 | N53 | C1 | 120.1° | 117.9° |
| O55 | C54 | N53 | H48 | 120.3° | 124.2° |
| O55 | C54 | C1 | H48 | 116.9° | 124.2° |
| O55 | C54 | N53 | C52 | 96.2° | 69.4° |
| O55 | C54 | C1 | C2 | 71.5° | 84.8° |
| O55 | C54 | C1 | N5 | 173.1° | 164.2° |
| O55 | C54 | C1 | H1 | 50.8° | 38.8° |
| O55 | C54 | N53 | H47 | 26.2° | 110.6° |
| O35 | C34 | C33 | C32 | 175.4° | 180.0° |
| C34 | O35 | C36 | C37 | 102.2° | 180.0° |
| O35 | C34 | C33 | H19 | 4.6° | 0.1° |
| C34 | O35 | C36 | H20 | 137.8° | 60.0° |
| C34 | O35 | C36 | H21 | 17.8° | 60.0° |
| O35 | C34 | C44 | H38 | 3.9° | 0.3° |
| C36 | O35 | C34 | C33 | 73.6° | 179.9° |
| O35 | C36 | C37 | H20 | 120.0° | 120.1° |
| O35 | C36 | C37 | H21 | 120.0° | 120.0° |
| O35 | C36 | C37 | N38 | 168.8° | 58.4° |
| O35 | C36 | H20 | H21 | 120.0° | 120.0° |
| O35 | C36 | C37 | H27 | 48.5° | 178.4° |
| O35 | C36 | C37 | H28 | 70.9° | 61.7° |
| C17 | C18 | N20 | C21 | 177.3° | 176.2° |
| C18 | C17 | H14 | H15 | 118.0° | 120.0° |
| C17 | C18 | N20 | H16 | 2.7° | 3.8° |
| C18 | C17 | C16 | H22 | 86.6° | 60.0° |
| C18 | C17 | C16 | H23 | 32.8° | 59.9° |
| C18 | N20 | C21 | C22 | 7.8° | 36.4° |
| C18 | N20 | C21 | H16 | 180.0° | 180.0° |
| C18 | N20 | C21 | C50 | 168.9° | 144.0° |
| N20 | C18 | C17 | H14 | 96.1° | 60.0° |
| N20 | C18 | C17 | H15 | 22.6° | 59.9° |
| C45 | C31 | N30 | C32 | 177.5° | 179.7° |
| C45 | C31 | C32 | C33 | 0.0° | 0.3° |
| C45 | C31 | N30 | C28 | 171.4° | 28.4° |
| C45 | C31 | C32 | H18 | 180.0° | 179.7° |
| C45 | C31 | N30 | H26 | 8.6° | 151.6° |
| C31 | C45 | C44 | H38 | 179.9° | 180.0° |
| C34 | C33 | C32 | C31 | 0.0° | 0.0° |
| C34 | C33 | C32 | H19 | 180.0° | 179.9° |
| C34 | C33 | C32 | H18 | 180.0° | 179.9° |
| C33 | C34 | C44 | H38 | 179.9° | 179.7° |
| C13 | C51 | C52 | H46 | 180.0° | 180.0° |
| C51 | C13 | C10 | O11 | 179.6° | 178.2° |
| C51 | C13 | C10 | C9 | 0.1° | 1.8° |
| C13 | C51 | C52 | N53 | 177.4° | 175.0° |
| C13 | C51 | C52 | C8 | 0.0° | 2.7° |
| C10 | C13 | C51 | C52 | 0.3° | 0.3° |
| C13 | C10 | O11 | C9 | 179.6° | 180.0° |
| C13 | C10 | O11 | C12 | 162.0° | 180.0° |
| C13 | C10 | C9 | C8 | 0.5° | 0.3° |
| C13 | C10 | C9 | H8 | 179.5° | 179.8° |
| C10 | C13 | C51 | H46 | 179.7° | 179.7° |
| C51 | C52 | N53 | C54 | 131.4° | 98.7° |
| C51 | C52 | N53 | C8 | 177.3° | 177.7° |
| C51 | C52 | C8 | C9 | 0.7° | 4.4° |
| C51 | C52 | C8 | C6 | 171.7° | 174.6° |
| C51 | C52 | N53 | H47 | 8.9° | 81.2° |
| C23 | C22 | C21 | H17 | 180.0° | 179.9° |
| C22 | C23 | C24 | H24 | 180.0° | 180.0° |
| C23 | C22 | C21 | N20 | 176.3° | 180.0° |
| C23 | C22 | C21 | C50 | 0.3° | 0.3° |
| C22 | C23 | C24 | C25 | 178.9° | 180.0° |
| C22 | C23 | C24 | C49 | 0.0° | 0.2° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | N20 | C50 | 176.7° | 179.6° |
| C22 | C21 | C50 | C49 | 0.3° | 0.3° |
| C22 | C21 | N20 | H16 | 172.2° | 143.6° |
| C21 | C22 | C23 | H24 | 179.8° | 180.0° |
| C22 | C21 | C50 | H45 | 179.6° | 179.7° |
| C23 | C24 | C25 | C26 | 5.2° | 179.9° |
| C23 | C24 | C25 | C49 | 179.0° | 179.7° |
| C23 | C24 | C25 | C48 | 170.2° | 0.3° |
| C23 | C24 | C49 | C50 | 0.1° | 0.2° |
| C24 | C23 | C22 | H17 | 179.8° | 180.0° |
| C23 | C24 | C49 | H44 | 180.0° | 179.8° |
| N30 | C31 | C32 | C33 | 177.4° | 180.0° |
| C31 | N30 | C28 | H26 | 180.0° | 180.0° |
| C31 | N30 | C28 | O29 | 3.5° | 5.0° |
| C31 | N30 | C28 | C27 | 176.9° | 174.9° |
| N30 | C31 | C32 | H18 | 2.6° | 0.0° |
| N30 | C31 | C45 | H39 | 2.4° | 0.3° |
| C31 | C32 | C33 | H18 | 180.0° | 180.0° |
| C32 | C31 | N30 | C28 | 11.2° | 151.3° |
| C31 | C32 | C33 | H19 | 179.9° | 179.9° |
| C32 | C31 | N30 | H26 | 168.9° | 28.7° |
| C32 | C31 | C45 | H39 | 180.0° | 180.0° |
| O11 | C10 | C9 | C8 | 179.9° | 179.8° |
| O11 | C10 | C9 | H8 | 0.1° | 0.2° |
| C10 | O11 | C12 | H9 | 180.0° | 60.0° |
| C10 | O11 | C12 | H10 | 60.0° | 60.1° |
| C10 | O11 | C12 | H11 | 60.0° | 180.0° |
| C12 | O11 | C10 | C9 | 17.6° | 0.0° |
| O11 | C12 | H9 | H10 | 120.0° | 120.1° |
| O11 | C12 | H9 | H11 | 120.0° | 120.0° |
| O11 | C12 | H10 | H11 | 120.0° | 119.9° |
| C36 | C37 | N38 | H27 | 120.3° | 120.1° |
| C36 | C37 | N38 | H28 | 120.3° | 120.0° |
| C36 | C37 | N38 | C43 | 76.1° | 160.1° |
| C36 | C37 | N38 | C39 | 161.1° | 76.2° |
| C37 | C36 | H20 | H21 | 120.0° | 119.9° |
| C36 | C37 | H27 | H28 | 119.2° | 120.0° |
| N20 | C21 | C50 | C49 | 176.6° | 180.0° |
| N20 | C21 | C22 | H17 | 3.7° | 0.1° |
| N20 | C21 | C50 | H45 | 3.4° | 0.1° |
| N30 | C28 | C27 | C26 | 29.1° | 168.1° |
| N30 | C28 | O29 | C27 | 179.6° | 180.0° |
| N30 | C28 | C27 | N46 | 147.9° | 11.9° |
| C10 | C9 | C8 | C52 | 0.9° | 2.9° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C6 | 172.0° | 176.0° |
| C21 | C50 | C49 | C24 | 0.2° | 0.0° |
| C21 | C50 | C49 | H45 | 180.0° | 180.0° |
| C50 | C21 | N20 | H16 | 11.1° | 36.0° |
| C50 | C21 | C22 | H17 | 179.7° | 179.8° |
| C21 | C50 | C49 | H44 | 179.8° | 180.0° |
| N53 | C54 | C1 | H48 | 120.0° | 117.9° |
| C54 | N53 | C52 | H47 | 122.5° | 180.0° |
| C54 | N53 | C52 | C8 | 51.4° | 79.0° |
| N53 | C54 | C1 | C2 | 165.4° | 157.2° |
| N53 | C54 | C1 | N5 | 50.0° | 46.3° |
| N53 | C54 | C1 | H1 | 72.3° | 79.2° |
| N53 | C54 | O55 | H49 | 180.0° | 60.0° |
| C1 | C54 | N53 | C52 | 23.9° | 48.6° |
| C54 | C1 | C2 | N5 | 120.6° | 111.4° |
| C54 | C1 | C2 | H1 | 122.6° | 124.1° |
| C54 | C1 | N5 | H1 | 121.9° | 125.9° |
| C54 | C1 | C2 | C3 | 86.5° | 124.5° |
| C54 | C1 | N5 | C6 | 75.7° | 86.8° |
| C54 | C1 | N5 | C4 | 104.4° | 96.8° |
| C54 | C1 | C2 | H2 | 32.5° | 5.8° |
| C54 | C1 | C2 | H3 | 154.5° | 116.8° |
| C1 | C54 | N53 | H47 | 146.4° | 131.5° |
| C1 | C54 | O55 | H49 | 56.1° | 171.5° |
| C27 | C26 | C25 | H25 | 180.0° | 180.0° |
| C26 | C27 | C28 | O29 | 150.6° | 11.8° |
| C26 | C27 | C28 | N46 | 177.0° | 180.0° |
| C27 | C26 | C25 | C24 | 176.0° | 180.0° |
| C27 | C26 | C25 | C48 | 0.2° | 0.3° |
| C26 | C27 | N46 | C48 | 0.2° | 0.0° |
| C26 | C27 | N46 | C47 | 175.9° | 179.9° |
| C25 | C26 | C27 | C28 | 177.4° | 179.8° |
| C26 | C25 | C24 | C48 | 175.3° | 179.7° |
| C26 | C25 | C24 | C49 | 175.9° | 0.3° |
| C25 | C26 | C27 | N46 | 0.0° | 0.2° |
| C26 | C25 | C48 | N46 | 0.3° | 0.3° |
| C26 | C25 | C48 | H43 | 179.7° | 179.7° |
| N53 | C52 | C8 | C9 | 177.9° | 173.4° |
| N53 | C52 | C8 | C6 | 5.5° | 7.7° |
| N53 | C52 | C51 | H46 | 2.6° | 5.0° |
| C52 | N53 | C54 | H48 | 143.5° | 166.4° |
| C52 | C8 | C9 | C6 | 172.9° | 178.9° |
| C52 | C8 | C6 | N5 | 37.5° | 51.1° |
| C52 | C8 | C6 | O7 | 139.6° | 128.8° |
| C52 | C8 | C9 | H8 | 179.1° | 177.1° |
| C8 | C52 | C51 | H46 | 180.0° | 177.3° |
| C8 | C52 | N53 | H47 | 173.8° | 101.1° |
| C37 | N38 | C43 | C39 | 124.8° | 123.8° |
| C37 | N38 | C43 | C42 | 177.2° | 177.6° |
| C37 | N38 | C39 | C40 | 177.9° | 177.6° |
| N38 | C37 | C36 | H20 | 71.2° | 61.7° |
| N38 | C37 | C36 | H21 | 48.8° | 178.4° |
| N38 | C37 | H27 | H28 | 119.1° | 120.0° |
| C37 | N38 | C39 | H30 | 57.9° | 57.6° |
| C37 | N38 | C39 | H31 | 62.0° | 62.4° |
| C37 | N38 | C43 | H36 | 62.8° | 62.4° |
| C37 | N38 | C43 | H37 | 57.1° | 57.6° |
| C2 | C1 | N5 | H1 | 116.2° | 124.6° |
| C1 | C2 | C3 | H2 | 119.0° | 118.8° |
| C1 | C2 | C3 | H3 | 119.0° | 118.7° |
| C2 | C1 | N5 | C6 | 162.4° | 163.8° |
| C2 | C1 | N5 | C4 | 17.5° | 12.7° |
| C1 | C2 | C3 | C4 | 38.6° | 32.0° |
| C1 | C2 | H2 | H3 | 122.9° | 122.6° |
| C1 | C2 | C3 | H4 | 80.5° | 150.1° |
| C1 | C2 | C3 | H5 | 157.7° | 86.1° |
| C2 | C1 | C54 | H48 | 45.3° | 39.3° |
| N5 | C1 | C2 | C3 | 34.2° | 13.1° |
| C1 | N5 | C6 | C8 | 13.0° | 10.1° |
| C1 | N5 | C6 | C4 | 179.9° | 175.6° |
| C1 | N5 | C6 | O7 | 169.9° | 169.9° |
| C1 | N5 | C4 | C3 | 6.2° | 33.2° |
| N5 | C1 | C2 | H2 | 153.1° | 105.6° |
| N5 | C1 | C2 | H3 | 84.9° | 131.8° |
| C1 | N5 | C4 | H6 | 112.9° | 85.3° |
| C1 | N5 | C4 | H7 | 125.3° | 151.6° |
| N5 | C1 | C54 | H48 | 70.1° | 71.6° |
| O29 | C28 | C27 | N46 | 32.4° | 168.1° |
| O29 | C28 | N30 | H26 | 176.5° | 175.0° |
| C28 | C27 | N46 | C48 | 177.8° | 180.0° |
| C28 | C27 | N46 | C47 | 1.7° | 0.1° |
| C28 | C27 | C26 | H25 | 2.6° | 0.2° |
| C27 | C28 | N30 | H26 | 3.2° | 5.1° |
| C25 | C24 | C49 | C50 | 178.9° | 180.0° |
| C24 | C25 | C48 | N46 | 175.8° | 180.0° |
| C25 | C24 | C23 | H24 | 1.1° | 0.0° |
| C24 | C25 | C26 | H25 | 4.0° | 0.0° |
| C24 | C25 | C48 | H43 | 4.2° | 0.0° |
| C25 | C24 | C49 | H44 | 1.0° | 0.0° |
| C49 | C24 | C25 | C48 | 8.8° | 180.0° |
| C24 | C49 | C50 | H44 | 180.0° | 180.0° |
| C49 | C24 | C23 | H24 | 179.9° | 179.8° |
| C24 | C49 | C50 | H45 | 179.8° | 180.0° |
| C2 | C3 | C4 | N5 | 27.7° | 39.9° |
| C2 | C3 | C4 | H4 | 119.1° | 118.0° |
| C2 | C3 | C4 | H5 | 119.1° | 118.1° |
| C3 | C2 | C1 | H1 | 151.0° | 111.4° |
| C3 | C2 | H2 | H3 | 122.9° | 122.5° |
| C2 | C3 | H4 | H5 | 122.6° | 123.8° |
| C2 | C3 | C4 | H6 | 91.4° | 78.5° |
| C2 | C3 | C4 | H7 | 146.8° | 158.5° |
| C27 | N46 | C48 | C25 | 0.3° | 0.2° |
| C27 | N46 | C48 | C47 | 176.3° | 179.9° |
| N46 | C27 | C26 | H25 | 180.0° | 179.9° |
| C27 | N46 | C47 | H40 | 180.0° | 77.7° |
| C27 | N46 | C47 | H41 | 60.0° | 162.3° |
| C27 | N46 | C47 | H42 | 60.0° | 42.3° |
| C27 | N46 | C48 | H43 | 179.7° | 179.8° |
| C25 | C48 | N46 | H43 | 180.0° | 180.0° |
| C25 | C48 | N46 | C47 | 176.0° | 179.9° |
| C48 | C25 | C26 | H25 | 179.8° | 179.8° |
| C9 | C8 | C6 | N5 | 149.9° | 129.9° |
| C9 | C8 | C6 | O7 | 33.0° | 50.1° |
| C8 | C6 | N5 | O7 | 177.1° | 180.0° |
| C8 | C6 | N5 | C4 | 167.1° | 174.3° |
| C6 | C8 | C9 | H8 | 8.0° | 4.1° |
| N38 | C43 | C42 | H36 | 120.0° | 120.0° |
| N38 | C43 | C42 | H37 | 120.1° | 120.0° |
| C43 | N38 | C39 | C40 | 57.7° | 58.6° |
| N38 | C43 | C42 | O41 | 58.6° | 56.9° |
| C43 | N38 | C37 | H27 | 163.7° | 79.8° |
| C43 | N38 | C37 | H28 | 44.2° | 40.1° |
| C43 | N38 | C39 | H30 | 177.7° | 178.5° |
| C43 | N38 | C39 | H31 | 62.4° | 61.4° |
| N38 | C43 | C42 | H34 | 178.9° | 63.1° |
| N38 | C43 | C42 | H35 | 61.7° | 176.8° |
| N38 | C43 | H36 | H37 | 119.9° | 120.1° |
| C42 | C43 | N38 | C39 | 58.1° | 58.6° |
| C43 | C42 | O41 | H34 | 120.3° | 119.9° |
| C43 | C42 | O41 | H35 | 120.3° | 120.0° |
| C43 | C42 | O41 | C40 | 57.5° | 58.7° |
| C43 | C42 | H34 | H35 | 119.0° | 120.1° |
| C42 | C43 | H36 | H37 | 119.9° | 120.1° |
| N38 | C39 | C40 | H30 | 120.1° | 119.9° |
| N38 | C39 | C40 | H31 | 120.1° | 119.9° |
| N38 | C39 | C40 | O41 | 57.9° | 56.9° |
| C39 | N38 | C37 | H27 | 40.8° | 43.8° |
| C39 | N38 | C37 | H28 | 78.6° | 163.7° |
| N38 | C39 | H30 | H31 | 119.8° | 120.1° |
| N38 | C39 | C40 | H32 | 62.5° | 63.1° |
| N38 | C39 | C40 | H33 | 178.2° | 176.9° |
| C39 | N38 | C43 | H36 | 62.0° | 61.4° |
| C39 | N38 | C43 | H37 | 178.1° | 178.6° |
| C6 | N5 | C4 | C3 | 173.9° | 142.8° |
| C6 | N5 | C1 | H1 | 46.2° | 39.2° |
| C6 | N5 | C4 | H6 | 67.0° | 98.8° |
| C6 | N5 | C4 | H7 | 54.8° | 24.4° |
| C4 | N5 | C6 | O7 | 10.0° | 5.7° |
| N5 | C4 | C3 | H6 | 119.1° | 118.4° |
| N5 | C4 | C3 | H7 | 119.1° | 118.6° |
| C4 | N5 | C1 | H1 | 133.7° | 137.3° |
| N5 | C4 | C3 | H4 | 91.4° | 157.9° |
| N5 | C4 | C3 | H5 | 146.8° | 78.2° |
| N5 | C4 | H6 | H7 | 122.7° | 123.3° |
| C48 | N46 | C47 | H40 | 4.5° | 102.2° |
| C48 | N46 | C47 | H41 | 124.5° | 17.8° |
| C48 | N46 | C47 | H42 | 115.6° | 137.8° |
| N46 | C47 | H40 | H41 | 120.0° | 120.0° |
| N46 | C47 | H40 | H42 | 120.0° | 120.0° |
| N46 | C47 | H41 | H42 | 120.0° | 120.0° |
| C47 | N46 | C48 | H43 | 4.0° | 0.1° |
| C4 | C3 | C2 | H2 | 157.6° | 86.7° |
| C4 | C3 | C2 | H3 | 80.4° | 150.7° |
| C4 | C3 | H4 | H5 | 122.5° | 123.8° |
| C3 | C4 | H6 | H7 | 122.7° | 122.9° |
| C39 | C40 | O41 | C42 | 57.0° | 58.7° |
| C39 | C40 | O41 | H32 | 120.3° | 120.0° |
| C39 | C40 | O41 | H33 | 120.3° | 119.9° |
| C40 | C39 | H30 | H31 | 119.8° | 120.2° |
| C39 | C40 | H32 | H33 | 119.0° | 120.1° |
| C42 | O41 | C40 | H32 | 63.3° | 61.2° |
| C42 | O41 | C40 | H33 | 177.4° | 178.6° |
| O41 | C42 | H34 | H35 | 119.0° | 120.1° |
| O41 | C42 | C43 | H36 | 61.4° | 63.1° |
| O41 | C42 | C43 | H37 | 178.7° | 176.8° |
| O41 | C40 | C39 | H30 | 178.0° | 176.8° |
| O41 | C40 | C39 | H31 | 62.2° | 63.1° |
| O41 | C40 | H32 | H33 | 119.0° | 120.2° |
| C40 | O41 | C42 | H34 | 177.8° | 61.2° |
| C40 | O41 | C42 | H35 | 62.9° | 178.7° |
| H1 | C1 | C2 | H2 | 90.0° | 129.9° |
| H1 | C1 | C2 | H3 | 32.0° | 7.3° |
| H1 | C1 | C54 | H48 | 167.7° | 162.9° |
| H2 | C2 | C3 | H4 | 38.5° | 31.4° |
| H2 | C2 | C3 | H5 | 83.3° | 155.1° |
| H3 | C2 | C3 | H4 | 160.5° | 91.2° |
| H3 | C2 | C3 | H5 | 38.7° | 32.6° |
| H4 | C3 | C4 | H6 | 149.5° | 39.5° |
| H4 | C3 | C4 | H7 | 27.7° | 83.4° |
| H5 | C3 | C4 | H6 | 27.8° | 163.3° |
| H5 | C3 | C4 | H7 | 94.1° | 40.4° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H12 | C15 | C16 | H22 | 171.5° | 180.0° |
| H12 | C15 | C16 | H23 | 69.1° | 60.1° |
| H13 | C15 | C16 | H22 | 67.9° | 60.0° |
| H13 | C15 | C16 | H23 | 51.4° | 179.9° |
| H14 | C17 | C16 | H22 | 152.8° | 180.0° |
| H14 | C17 | C16 | H23 | 87.9° | 60.1° |
| H15 | C17 | C16 | H22 | 34.1° | 60.1° |
| H15 | C17 | C16 | H23 | 153.4° | 180.0° |
| H17 | C22 | C23 | H24 | 0.2° | 0.0° |
| H18 | C32 | C33 | H19 | 0.1° | 0.1° |
| H20 | C36 | C37 | H27 | 168.5° | 58.4° |
| H20 | C36 | C37 | H28 | 49.1° | 178.3° |
| H21 | C36 | C37 | H27 | 71.5° | 61.6° |
| H21 | C36 | C37 | H28 | 169.1° | 58.3° |
| H30 | C39 | C40 | H32 | 57.6° | 56.8° |
| H30 | C39 | C40 | H33 | 61.7° | 63.3° |
| H31 | C39 | C40 | H32 | 177.5° | 177.0° |
| H31 | C39 | C40 | H33 | 58.2° | 56.9° |
| H34 | C42 | C43 | H36 | 58.9° | 176.9° |
| H34 | C42 | C43 | H37 | 61.0° | 56.9° |
| H35 | C42 | C43 | H36 | 178.3° | 56.9° |
| H35 | C42 | C43 | H37 | 58.3° | 63.2° |
| H38 | C44 | C45 | H39 | 0.1° | 0.5° |
| H40 | C47 | H41 | H42 | 120.0° | 120.0° |
| H44 | C49 | C50 | H45 | 0.2° | 0.0° |
| H47 | N53 | C54 | H48 | 94.1° | 13.6° |
| H48 | C54 | O55 | H49 | 59.9° | 64.3° |
